1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine

C21H27ClN4S — CID 68520239

IUPAC1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine
SMILESCCCCCN1CN(CCCc2cc3ccccc3s2)C=C2NC(Cl)N=C21
InChIInChI=1S/C21H27ClN4S/c1-2-3-6-12-26-15-25(14-18-20(26)24-21(22)23-18)11-7-9-17-13-16-8-4-5-10-19(16)27-17/h4-5,8,10,13-14,21,23H,2-3,6-7,9,11-12,15H2,1H3
InChIKeyLHEYKQXHHKULFI-UHFFFAOYSA-N
MW403.00 g/mol
LogP4.96
Rot. Bonds8

About 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine

1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine (PubChem CID 68520239) has the molecular formula C21H27ClN4S and a molecular weight of 403.00 g/mol. Its IUPAC name is 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine.

Molecular Properties

Compound Name1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine
PubChem CID68520239
Molecular FormulaC21H27ClN4S
Molecular Weight403.00 g/mol
Exact Mass402.16
IUPAC Name1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine
SMILESCCCCCN1CN(CCCc2cc3ccccc3s2)C=C2NC(Cl)N=C21
InChIInChI=1S/C21H27ClN4S/c1-2-3-6-12-26-15-25(14-18-20(26)24-21(22)23-18)11-7-9-17-13-16-8-4-5-10-19(16)27-17/h4-5,8,10,13-14,21,23H,2-3,6-7,9,11-12,15H2,1H3
InChIKeyLHEYKQXHHKULFI-UHFFFAOYSA-N
XLogP4.96
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.00
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine?
The IUPAC name of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine (CID 68520239) is 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine.
What is the SMILES notation for 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine?
The canonical SMILES for 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine is CCCCCN1CN(CCCc2cc3ccccc3s2)C=C2NC(Cl)N=C21.
What is the InChIKey of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine?
The InChIKey is LHEYKQXHHKULFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4S/c1-2-3-6-12-26-15-25(14-18-20(26)24-21(22)23-18)11-7-9-17-13-16-8-4-5-10-19(16)27-17/h4-5,8,10,13-14,21,23H,2-3,6-7,9,11-12,15H2,1H3.
What are the key properties of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine?
1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine has a molecular weight of 403.00 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine is sourced from PubChem (CID 68520239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).